methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate

C12H11BrO2 — CID 170470514

IUPACmethyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1CBr
InChIInChI=1S/C12H11BrO2/c1-15-12(14)8-4-7-10-5-2-3-6-11(10)9-13/h2-3,5-6H,8-9H2,1H3
InChIKeyLEWFWNFXCSKKQT-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.50
Rot. Bonds2

About methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate

methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate (PubChem CID 170470514) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
PubChem CID170470514
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Namemethyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1CBr
InChIInChI=1S/C12H11BrO2/c1-15-12(14)8-4-7-10-5-2-3-6-11(10)9-13/h2-3,5-6H,8-9H2,1H3
InChIKeyLEWFWNFXCSKKQT-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
CID 170469996
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate (CID 170470514) is methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1ccccc1CBr.
What is the InChIKey of methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate?
The InChIKey is LEWFWNFXCSKKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-15-12(14)8-4-7-10-5-2-3-6-11(10)9-13/h2-3,5-6H,8-9H2,1H3.
What are the key properties of methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate?
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate has a molecular weight of 267.12 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170470514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).